[3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate

C32H26O8 — CID 129281731

IUPAC[3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OC(=O)C=C)cc3)c(CC)c2)cc1
InChIInChI=1S/C32H26O8/c1-4-24-21-27(39-31(35)19-11-22-7-13-25(14-8-22)37-29(33)5-2)17-18-28(24)40-32(36)20-12-23-9-15-26(16-10-23)38-30(34)6-3/h5-21H,2-4H2,1H3/b19-11+,20-12+
InChIKeyZRHBZGHREZLCQY-AYKLPDECSA-N
MW538.55 g/mol
LogP5.67
Rot. Bonds11

About [3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate

[3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate (PubChem CID 129281731) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is [3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
PubChem CID129281731
Molecular FormulaC32H26O8
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Name[3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OC(=O)C=C)cc3)c(CC)c2)cc1
InChIInChI=1S/C32H26O8/c1-4-24-21-27(39-31(35)19-11-22-7-13-25(14-8-22)37-29(33)5-2)17-18-28(24)40-32(36)20-12-23-9-15-26(16-10-23)38-30(34)6-3/h5-21H,2-4H2,1H3/b19-11+,20-12+
InChIKeyZRHBZGHREZLCQY-AYKLPDECSA-N
XLogP5.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate?
The IUPAC name of [3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate (CID 129281731) is [3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate?
The canonical SMILES for [3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate is C=CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OC(=O)C=C)cc3)c(CC)c2)cc1.
What is the InChIKey of [3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate?
The InChIKey is ZRHBZGHREZLCQY-AYKLPDECSA-N. The full InChI is InChI=1S/C32H26O8/c1-4-24-21-27(39-31(35)19-11-22-7-13-25(14-8-22)37-29(33)5-2)17-18-28(24)40-32(36)20-12-23-9-15-26(16-10-23)38-30(34)6-3/h5-21H,2-4H2,1H3/b19-11+,20-12+.
What are the key properties of [3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate?
[3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate has a molecular weight of 538.55 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 129281731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).